9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene

C98H114N2O16S2 — CID 139176392

IUPAC9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C49H57NO8S/c2*1-4-24-55-46-37-10-6-11-38(46)33-42-15-9-17-44-35-40-13-7-12-39(47(40)56-25-5-2)34-43-16-8-14-41(32-37)48(43)57-30-28-53-26-22-50(23-27-54-29-31-58-49(42)44)59(51,52)45-20-18-36(3)19-21-45/h2*6-21H,4-5,22-35H2,1-3H3
InChIKeyRSYFIAAPCOCTFE-UHFFFAOYSA-N
MW1640.12 g/mol
LogP17.49
Rot. Bonds16

About 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene

9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene (PubChem CID 139176392) has the molecular formula C98H114N2O16S2 and a molecular weight of 1640.12 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
PubChem CID139176392
Molecular FormulaC98H114N2O16S2
Molecular Weight1640.12 g/mol
Exact Mass1638.76
IUPAC Name9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
SMILESCCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2
InChIInChI=1S/2C49H57NO8S/c2*1-4-24-55-46-37-10-6-11-38(46)33-42-15-9-17-44-35-40-13-7-12-39(47(40)56-25-5-2)34-43-16-8-14-41(32-37)48(43)57-30-28-53-26-22-50(23-27-54-29-31-58-49(42)44)59(51,52)45-20-18-36(3)19-21-45/h2*6-21H,4-5,22-35H2,1-3H3
InChIKeyRSYFIAAPCOCTFE-UHFFFAOYSA-N
XLogP17.49
TPSA185.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.12
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene (CID 139176392) is 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene is CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.CCCOc1c2cccc1Cc1cccc3c1OCCOCCN(S(=O)(=O)c1ccc(C)cc1)CCOCCOc1c(cccc1Cc1cccc(c1OCCC)C3)C2.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
The InChIKey is RSYFIAAPCOCTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H57NO8S/c2*1-4-24-55-46-37-10-6-11-38(46)33-42-15-9-17-44-35-40-13-7-12-39(47(40)56-25-5-2)34-43-16-8-14-41(32-37)48(43)57-30-28-53-26-22-50(23-27-54-29-31-58-49(42)44)59(51,52)45-20-18-36(3)19-21-45/h2*6-21H,4-5,22-35H2,1-3H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene?
9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene has a molecular weight of 1640.12 g/mol, XLogP of 17.49, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene is sourced from PubChem (CID 139176392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).